Basic information
- CAS
586-35-6- Standard SMILES
O=C(O)c1ccc(C(=O)O)c(Br)c1- InChIKey
QPBGNSFASPVGTP-UHFFFAOYSA-N- Molecular formula
- C8H5BrO4
- Average molar mass
- 245.03 g/mol
- Monoisotopic mass
- 243.93712074
Names & identifiers
- Preferred name
- Bromoterephthalic acid
- IUPAC
- 2-bromoterephthalic acid
- English name
- 2-Bromoterephthalic acid
- Molecular formula
- C8H5BrO4
- Molecular weight
- 245.03
Names & synonyms
586-35-6Bromoterephthalic acidEINECS 209-572-8DTXSID50207320NSC 3985RefChem:570393DTXCID50129811209-572-8InChI=1/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,132-Bromoterephthalic acid2-bromobenzene-1,4-dicarboxylic acid2-Bromo-terephthalic acid
Show more names
DK72742-BromoterephthaL2-BroMoterephthalicLABOTEST-BB LT004549962-BromotetraphenylquinoneBromoterephthalic Acid >2-Bromoterephthalicacid,97%2-BroMoterephthalic acid 95%
1,4-Benzenedicarboxylic acid, 2-bromo-MFCD000024032-Bromo-1,4-benzenedicarboxylic acidNSC-3985NSC3985CK2218STK387445BP-21371
Database identifiers
- CAS
586-35-6- PubChem CID
- 68513
- DTXSID
DTXSID50207320- UNII
- 7D55SB5C2G
- EC Number
- 209-572-8
- Nikkaji
- J94.988D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 295 · 295-297 °C(lit.)
- Boiling point
- 421.6 · 421.6±40.0 °C(Predicted)
- Density
- 1.8281 · 1.8281 (rough estimate)
- refractive index
- 1.449 · 1.4490 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.44 · 2.44±0.10(Predicted)
- form
- powder to crystal
- color
- White to Light yellow
- Water Solubility
- Soluble in water.
- BRN
- 2616163 · 2616163
- InChI
- InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
- InChIKey
- QPBGNSFASPVGTP-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)=CC=C(C(O)=O)C=C1Br
- CAS DataBase Reference
- 586 · 586-35-6(CAS DataBase Reference)
- FDA UNII
- 7 D55SB5C2G · 7D55SB5C2G
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T,C,Xi
- Risk Statements
- 25 · 25-36/37/38
- Safety Statements
- 26 · 26-36-45-37/39
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Corrosive
- HazardClass
- 6.1 · 6.1
- HS Code
- 29173919 · 29173919
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralEye · Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (83.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (83.3%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29173919
- risk_code
- 25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36-45-37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P310-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Bromoterephthalic acid is used as a biochemical for proteomics research. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, dyes and agrochemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
19 records
Compound notes
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